2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium

C44H52Br2IrNO2S- — CID 58713555

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium (PubChem CID 58713555) has the molecular formula C44H52Br2IrNO2S- and a molecular weight of 1011.00 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium
• PubChem CID: 58713555
• Molecular Formula: C44H52Br2IrNO2S-
• Molecular Weight: 1011.00 g/mol
• Exact Mass: 1009.17
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium
• SMILES: CCCCCCC1(CCCCCCCCC(O)CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
• InChI: InChI=1S/C31H44Br2O2.C13H8NS.Ir/c1-3-4-5-11-18-31(19-12-9-7-6-8-10-13-26(35)20-23(2)34)29-21-24(32)14-16-27(29)28-17-15-25(33)22-30(28)31;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h14-17,21-23,26,34-35H,3-13,18-20H2,1-2H3;1-8H;/q;-1
• InChIKey: USMGMMHPZLYZOF-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.00
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium (CID 58713555) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium is CCCCCCC1(CCCCCCCCC(O)CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium?

The InChIKey is USMGMMHPZLYZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44Br2O2.C13H8NS.Ir/c1-3-4-5-11-18-31(19-12-9-7-6-8-10-13-26(35)20-23(2)34)29-21-24(32)14-16-27(29)28-17-15-25(33)22-30(28)31;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h14-17,21-23,26,34-35H,3-13,18-20H2,1-2H3;1-8H;/q;-1;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium has a molecular weight of 1011.00 g/mol, XLogP of 13.46, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium is sourced from PubChem (CID 58713555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).